HA和HNAPO萃取锌的密度泛函分析

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罗兴国，魏昶，李兴彬*，邓志敢，庄子宇，李存兄

昆明理工大学冶金与能源工程学院，云南昆明 650093

收稿日期:2018-03-14修回日期:2018-06-12出版日期:2019-02-22发布日期:2019-02-12
通讯作者:李兴彬

基金资助:国家重点基础研究发展计划资助项目;国家自然科学基金项目;云南省应用基础研究计划项目

Density functional analysis on extracting of zinc by HA and HNAPO

Xingguo LUO, Chang WEI, Xingbin LI^*, Zhigan DENG, Ziyu ZHUANG, Cunxiong LI

Faculty of Metallurgical and Energy Engineering, Kunming University of Science and Technology, Kunming, Yunnan 650093, China

Received:2018-03-14Revised:2018-06-12Online:2019-02-22Published:2019-02-12

摘要/Abstract

摘要： 为从微观层面分析从锌氨溶液中萃取Zn(II)的反应机理，采用密度泛函(DFT) B3LYP/6-31G+(d, p)理论对萃取剂1-苯基-1,3癸二酮(Mextral54-100，HA)和2-羟基-5-壬酰基苯甲酮肟(Lix84I，HNAPO)及Zn(II)萃合物的几何结构、红外光谱、原子轨道贡献率和电荷分布等进行研究。结果表明，在HA与锌形成萃合物的过程中，HA烯醇式上的O和C原子、HNAPO肟基上的C和N原子及苯酚上的O原子对分子轨道的贡献率最高；HA上的C=C双键的伸缩振动峰在萃取反应后发生红移，HNAPO肟基上的C=N双键的伸缩振动峰强度发生改变，酚羟基的摇摆振动峰消失，表明烯醇式、肟基和酚羟基为萃取反应的活性中心，键长和键角均发生了改变；Zn(II)取代烯醇式上的氢与氧原子形成配位键，C=O双键在形成萃合物后键长增大。HNAPO与锌形成萃合物的过程中，Zn(II)取代酚羟基上的氢与氧和氮原子形成配位键，且苯环和锌离子处于一个平面上；萃取剂HA的分子轨道差值和电负性均低于HNAPO，化学势高于HNAPO，理论预测HA萃取锌的反应活性大于HNAPO，与实验结果吻合。

引用本文

罗兴国魏昶李兴彬邓志敢庄子宇李存兄. HA和HNAPO萃取锌的密度泛函分析[J]. 过程工程学报, 2019, 19(1): 151-158.
Xingguo LUO Chang WEI Xingbin LI Zhigan DENG Ziyu ZHUANG Cunxiong LI. Density functional analysis on extracting of zinc by HA and HNAPO[J]. Chin. J. Process Eng., 2019, 19(1): 151-158.

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